1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole

C21H21F3N8 — CID 645956

IUPAC1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H21F3N8/c22-21(23,24)16-6-7-19-18(12-16)25-28-32(19)17-8-10-30(11-9-17)14-20-26-27-29-31(20)13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2
InChIKeyULFCKZVHNLJQOA-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.32
Rot. Bonds5

About 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole

1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (PubChem CID 645956) has the molecular formula C21H21F3N8 and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.

Molecular Properties

Compound Name1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
PubChem CID645956
Molecular FormulaC21H21F3N8
Molecular Weight442.45 g/mol
Exact Mass442.18
IUPAC Name1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole
SMILESFC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H21F3N8/c22-21(23,24)16-6-7-19-18(12-16)25-28-32(19)17-8-10-30(11-9-17)14-20-26-27-29-31(20)13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2
InChIKeyULFCKZVHNLJQOA-UHFFFAOYSA-N
XLogP3.32
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The IUPAC name of 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole (CID 645956) is 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole.
What is the SMILES notation for 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The canonical SMILES for 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is FC(F)(F)c1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
The InChIKey is ULFCKZVHNLJQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8/c22-21(23,24)16-6-7-19-18(12-16)25-28-32(19)17-8-10-30(11-9-17)14-20-26-27-29-31(20)13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2.
What are the key properties of 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole?
1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole has a molecular weight of 442.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-benzyltetrazol-5-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)benzotriazole is sourced from PubChem (CID 645956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).